Gaussian 09 GINC-KIMIK2072 CBGUSER 000201935 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.2469999999998 0 1 AuxInfo=1/0/N:19,27,26,15,24,25,22,23,14,12,9,10,21,7,17,13,8,16,18,6,11,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,19.3,21.3,22.3,25.1/rA:55OOO1NNCCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s6s8;s4s7;s5s6;s4;s11;s12s13;s7;s8;s13;s5s17;s15;s1s3s16;s2s16;s17;s18;s22;s23s24;s1;s2;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s5;s19;s19;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27479.inp" -scrdir="/scratch/" chk=000201935.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 19 21 22 22 23 23 24 24 25 26 26 26 27 27 27 20 26 21 27 20 6 10 12 11 18 41 9 11 28 8 10 15 29 9 16 30 31 32 33 34 13 14 35 36 14 17 37 38 19 39 40 20 21 18 22 23 42 43 44 45 24 46 25 47 25 48 49 50 51 52 53 54 55 1.3819 1.4519 1.3769 1.4513 1.2082 1.5102 1.4984 1.5007 1.4119 1.4066 0.9992 1.5443 1.4997 1.1264 1.5553 1.5495 1.5399 1.1202 1.5401 1.5101 1.1261 1.1081 1.1032 1.1128 1.1104 1.3891 1.5458 1.1108 1.1107 1.4834 1.4393 1.1068 1.1122 1.5279 1.1065 1.1098 1.4835 1.346 1.4398 1.4061 1.409 1.0959 1.096 1.0956 1.0863 1.3851 1.0872 1.3842 1.084 1.419 1.0876 1.0891 1.0947 1.0943 1.0943 1.0989 1.0932 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 20 21 6 6 10 11 11 18 4 4 4 9 9 11 8 8 8 10 10 15 7 7 7 9 9 16 6 6 6 8 8 31 4 4 4 7 7 33 5 5 6 4 4 4 14 14 35 11 11 14 12 12 12 13 13 37 7 7 7 19 19 39 8 8 20 13 13 18 5 5 17 15 15 15 42 42 43 1 1 3 2 2 16 17 17 24 18 18 25 22 22 25 23 23 24 1 1 1 50 50 51 2 2 2 53 53 54 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 10 12 12 18 41 41 9 11 28 11 28 28 10 15 29 15 29 29 9 16 30 16 30 30 8 31 32 31 32 32 7 33 34 33 34 34 6 13 13 14 35 36 35 36 36 14 17 17 13 37 38 37 38 38 19 39 40 39 40 40 20 21 21 18 22 22 17 23 23 42 43 44 43 44 44 3 16 16 16 45 45 24 46 46 25 47 47 25 48 48 24 49 49 50 51 52 51 52 52 53 54 55 54 55 55 116.5308 115.1632 110.2186 112.2204 111.5458 107.8661 126.0179 126.1135 107.416 108.0981 111.7253 112.6714 109.1095 107.8695 108.5481 113.4848 107.2677 111.0043 108.2907 108.06 110.8522 111.8797 106.9105 112.9703 107.0012 106.8323 109.2206 108.9013 110.5675 110.8166 110.2176 107.0945 110.1713 107.8679 113.1017 108.8584 109.9047 106.7829 125.3247 109.5879 125.0185 109.4837 112.9154 108.1587 109.7341 109.2194 107.2402 121.9775 107.8283 130.1886 110.0777 109.9502 109.6655 111.2889 109.1773 106.6102 112.2083 109.7614 109.4048 108.8899 109.737 106.6846 113.9664 123.9082 122.1246 106.6667 134.3122 119.0211 108.0482 130.045 121.9065 111.613 111.6115 110.9252 107.7732 107.4476 107.255 121.4219 109.1078 129.3926 117.7439 117.2939 124.9621 118.8403 119.7692 121.3905 117.1929 121.0243 121.7828 121.388 120.0689 118.5431 121.6511 119.8141 118.5348 110.2297 108.9232 102.7398 110.6251 112.1331 111.8863 101.7902 110.4201 110.4226 110.7826 110.843 112.1267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 26 26 20 20 20 27 27 21 21 21 10 10 10 12 12 12 6 6 6 12 12 12 6 6 6 10 10 10 18 18 41 41 11 11 41 41 4 4 4 11 11 11 28 28 28 4 4 9 9 28 28 10 10 10 15 15 15 29 29 29 8 8 8 15 15 15 29 29 29 8 8 8 10 10 10 29 29 29 7 7 7 16 16 16 30 30 30 7 7 9 9 30 30 5 5 6 6 4 4 4 35 35 35 36 36 36 11 11 11 17 17 17 11 11 14 14 7 7 7 39 39 39 40 40 40 8 8 21 21 8 8 20 20 13 13 22 22 13 13 18 18 5 5 17 17 17 17 46 46 18 18 47 47 22 22 48 48 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 20 20 26 26 26 21 21 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 16 50 51 52 16 45 53 54 55 9 11 28 9 11 28 7 33 34 7 33 34 14 35 36 14 35 36 6 13 6 13 17 23 17 23 8 31 32 8 31 32 8 31 32 5 13 5 13 5 13 9 16 30 9 16 30 9 16 30 4 33 34 4 33 34 4 33 34 19 39 40 19 39 40 19 39 40 6 31 32 6 31 32 6 31 32 20 21 20 21 20 21 14 17 14 17 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 18 22 18 22 42 43 44 42 43 44 42 43 44 1 3 1 3 2 45 2 45 5 23 5 23 24 46 24 46 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23 49 -3.3813 179.5383 51.1085 -70.4383 170.777 -178.4747 1.4235 179.9868 62.3099 -62.2656 64.497 -173.6657 -55.1286 -170.5288 -48.6915 69.8456 -63.273 178.0266 60.1647 171.3682 52.6678 -65.1942 67.5804 -54.9954 -173.5038 -168.1791 69.245 -49.2633 -177.6365 -0.536 2.9095 -179.99 0.362 -179.813 179.8153 -0.3597 -61.5169 59.6266 177.0352 179.5447 -59.3118 58.0968 59.765 -179.0916 -61.683 -166.1986 17.1374 -47.6586 135.6774 72.8354 -103.8286 -55.3265 177.5892 60.9581 68.5917 -58.4926 -175.1236 -172.1315 60.7842 -55.8469 57.1164 175.2086 -68.1639 -68.2698 49.8224 166.4499 173.2628 -68.645 47.9825 164.749 43.5342 -73.209 -72.6802 166.105 49.3618 45.9265 -75.2883 167.9685 58.5124 -61.4592 -179.8278 -175.0053 65.0231 -53.3455 -57.7162 -177.6878 63.9436 -85.2704 95.0708 148.7964 -30.8625 31.4079 -148.251 179.7182 0.4924 -3.1704 177.6038 -48.944 -171.8946 71.1905 75.5075 -47.4431 -164.358 -167.2014 69.848 -47.0669 18.7566 140.9182 -101.6727 -162.2082 -40.0466 77.3625 -0.26 179.7965 -179.4004 0.6562 -59.9713 60.7002 -179.7579 61.7429 -177.5856 -58.0436 178.1761 -61.1524 58.3895 85.1002 -91.6756 -95.2341 87.9901 -179.1339 0.9764 1.2341 -178.6555 -0.0658 -179.908 179.8879 0.0457 179.9062 -0.1493 -0.0318 179.9127 -179.8295 0.1285 -0.0255 179.9325 0.0002 179.992 -179.9433 0.0484 -0.0073 179.9881 -179.965 0.0305 0.0204 -179.9751 -179.9715 0.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120946 LenC2= 19735 LenP2D= 60015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.53D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00218 0.00287 0.00396 0.00491 0.00597 0.00614 0.00696 0.00748 0.00786 0.01161 0.01264 0.01458 0.01547 0.01600 0.01735 0.01750 0.01775 0.01895 0.01981 0.02018 0.02037 0.02077 0.02123 0.02143 0.02153 0.02188 0.02647 0.02713 0.02882 0.02992 0.03503 0.03562 0.04010 0.04092 0.04386 0.04527 0.04555 0.04795 0.04865 0.05054 0.05324 0.05451 0.05477 0.05515 0.05592 0.05728 0.06057 0.06100 0.06244 0.06504 0.07752 0.08112 0.08408 0.08842 0.08904 0.08981 0.09069 0.09194 0.10031 0.10123 0.10558 0.10609 0.11564 0.11864 0.12263 0.14563 0.15106 0.15576 0.15933 0.15985 0.15998 0.16000 0.16000 0.16001 0.16003 0.16013 0.16025 0.16045 0.16053 0.16091 0.16220 0.16614 0.17123 0.18618 0.19501 0.19909 0.21625 0.21946 0.22154 0.22243 0.22667 0.22975 0.23882 0.24568 0.24841 0.24925 0.25045 0.25268 0.26039 0.26635 0.27150 0.27392 0.27648 0.28511 0.28641 0.29805 0.29923 0.30205 0.30499 0.31145 0.31181 0.31611 0.31800 0.31949 0.32348 0.32376 0.32523 0.32540 0.32630 0.32715 0.32831 0.32948 0.33176 0.33240 0.33426 0.33803 0.34151 0.34156 0.34178 0.34285 0.34321 0.34340 0.34435 0.34492 0.34675 0.34930 0.35100 0.35153 0.35205 0.35422 0.35603 0.37156 0.37359 0.39736 0.40971 0.41310 0.41670 0.42412 0.42632 0.43958 0.44900 0.46998 0.47692 0.47877 0.48310 0.50411 0.60305 0.94613 RFO step: Lambda=-7.51565574D-08. 1 2 3 0.00108290 0.00000213 0.00000000 0.00000205 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 2.64116 2.79822 2.61579 2.78941 2.39034 2.81493 2.80134 2.80807 2.65776 2.65025 1.92241 2.93262 2.84720 2.13241 2.96941 2.93040 2.92961 2.09461 2.92401 2.89360 2.09994 2.08979 2.09652 2.08864 2.11952 2.62904 2.92465 2.11700 2.08891 2.84902 2.73958 2.09393 2.09411 2.92103 2.09294 2.09157 2.79982 2.59498 2.72828 2.68288 2.66609 2.09107 2.09009 2.08963 2.07995 2.66345 2.07126 2.66697 2.07142 2.69511 2.07091 2.07091 2.08524 2.08530 2.07723 2.07719 2.09066 2.09092 2.00633 2.00490 1.93239 1.97832 1.98392 1.90229 2.18999 2.19090 1.90564 1.89492 1.91613 1.98133 1.86469 1.90059 1.88103 1.99098 1.86470 1.95093 1.87442 1.89652 1.92224 1.97045 1.83463 2.01345 1.86661 1.84246 1.91444 1.87601 1.91754 1.96163 1.90817 1.88550 1.94238 1.88611 1.94396 1.91988 1.89972 1.87044 2.17589 1.91069 2.19648 1.93734 1.94565 1.87972 1.90441 1.92067 1.87493 2.11444 1.87215 2.29649 1.90029 1.90897 1.90808 1.94042 1.93556 1.87012 1.97239 1.90593 1.90276 1.89378 1.91119 1.87533 1.98859 2.10324 2.19134 1.86844 2.34087 2.07385 1.87118 2.27639 2.13561 1.93692 1.95056 1.93925 1.87927 1.88193 1.87279 2.12440 1.99898 2.15979 2.19860 2.00585 2.07872 2.07801 2.10355 2.10163 2.05119 2.12376 2.10823 2.11375 2.09009 2.07935 2.11396 2.08533 2.08389 1.92961 1.92907 1.82428 1.89946 1.94057 1.94047 1.83656 1.93467 1.93682 1.91728 1.91688 1.92006 -0.00388 3.13399 1.04977 -1.05451 3.13942 -3.11832 0.02840 -3.09337 1.11805 -1.02096 1.07835 -3.03641 -0.96047 -2.95147 -0.78305 1.29289 -1.09355 3.07989 1.02981 2.93927 0.82952 -1.22056 1.16726 -0.95976 -3.01235 -2.88914 1.26703 -0.78556 -3.12933 -0.00388 0.01240 3.13785 -0.00026 3.13851 3.14120 -0.00322 -1.03388 1.10375 -3.13187 3.13258 -1.01298 1.03459 1.03732 -3.10824 -1.06067 -2.94651 0.21386 -0.82379 2.33658 1.25099 -1.87183 -0.97311 3.03152 1.03187 1.20420 -1.07434 -3.07400 -2.98295 1.02169 -0.97796 1.01745 3.10727 -1.13145 -1.18367 0.90614 2.95061 3.02086 -1.17251 0.87196 2.82868 0.71914 -1.32504 -1.31493 2.85872 0.81453 0.75059 -1.35894 2.88006 0.99914 -1.08677 3.10282 -3.02855 1.16874 -0.92486 -0.98549 -3.07139 1.11820 -1.33036 1.80546 2.72119 -0.42618 0.66457 -2.48280 -3.12155 0.00636 0.00366 3.13158 -0.85939 -2.98290 1.25760 1.29152 -0.83198 -2.87467 -2.93855 1.22113 -0.82156 0.31093 2.41519 -1.78918 -2.81320 -0.70895 1.36987 -0.00641 -3.13983 3.11953 -0.01389 -1.03172 1.06630 -3.12552 1.08470 -3.10047 -1.00909 3.12674 -1.05843 1.03294 3.10974 -0.03566 -0.02574 3.11205 -3.13061 0.00566 0.00450 3.14077 0.00408 -3.13496 3.13898 -0.00007 3.13299 -0.00953 0.00032 3.14098 -3.13872 0.00096 -0.00032 3.13935 -0.00018 -3.14116 -3.14084 0.00136 0.00046 3.14048 -3.13923 0.00079 -0.00022 -3.14024 3.14076 0.00074 0.00003 0.00000 -0.00004 0.00002 0.00008 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 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0.00000 0.00006 -0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00020 0.00006 0.00004 -0.00004 -0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00011 0.00005 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00007 0.00000 -0.00009 0.00009 0.00005 0.00004 -0.00016 -0.00006 0.00004 0.00000 -0.00013 0.00001 0.00008 -0.00011 0.00016 -0.00005 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00006 0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00010 0.00001 0.00008 -0.00005 -0.00003 0.00000 0.00004 0.00001 0.00003 -0.00012 -0.00002 0.00014 -0.00002 0.00004 -0.00009 -0.00003 0.00000 0.00010 -0.00019 0.00016 -0.00009 0.00006 0.00002 0.00005 0.00019 -0.00013 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00004 -0.00011 0.00008 -0.00002 0.00004 0.00006 -0.00015 0.00004 0.00011 0.00010 0.00008 -0.00019 0.00001 0.00007 -0.00008 0.00001 0.00008 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-0.00033 -0.00031 -0.00040 -0.00038 -0.00036 -0.00045 -0.00031 -0.00029 -0.00038 0.00038 0.00041 0.00051 0.00069 0.00071 0.00081 -0.00006 -0.00007 -0.00033 -0.00034 -0.00049 -0.00062 -0.00056 -0.00037 -0.00050 -0.00044 -0.00026 -0.00038 -0.00033 -0.00068 -0.00044 -0.00108 -0.00085 -0.00040 -0.00008 0.00004 0.00035 0.00022 -0.00002 0.00023 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00024 -0.00018 0.00007 0.00013 0.00006 0.00004 0.00003 0.00002 -0.00006 0.00000 -0.00012 -0.00006 0.00000 -0.00006 0.00001 -0.00004 2.64128 2.79810 2.61572 2.78951 2.39049 2.81495 2.80133 2.80815 2.65770 2.65027 1.92239 2.93268 2.84712 2.13247 2.96949 2.93031 2.92966 2.09463 2.92396 2.89337 2.09997 2.08979 2.09651 2.08867 2.11956 2.62909 2.92461 2.11701 2.08892 2.84908 2.73955 2.09390 2.09409 2.92107 2.09292 2.09155 2.79962 2.59503 2.72832 2.68284 2.66603 2.09106 2.09010 2.08961 2.07996 2.66348 2.07125 2.66701 2.07140 2.69504 2.07091 2.07090 2.08525 2.08530 2.07723 2.07717 2.09066 2.09088 2.00630 2.00479 1.93244 1.97830 1.98392 1.90231 2.18998 2.19089 1.90563 1.89496 1.91611 1.98140 1.86469 1.90050 1.88112 1.99104 1.86474 1.95077 1.87436 1.89656 1.92224 1.97032 1.83464 2.01353 1.86649 1.84262 1.91438 1.87601 1.91754 1.96167 1.90818 1.88551 1.94232 1.88612 1.94399 1.91991 1.89970 1.87045 2.17579 1.91071 2.19656 1.93729 1.94562 1.87973 1.90445 1.92068 1.87496 2.11432 1.87213 2.29663 1.90027 1.90901 1.90799 1.94039 1.93556 1.87022 1.97220 1.90609 1.90267 1.89385 1.91122 1.87538 1.98877 2.10310 2.19129 1.86845 2.34087 2.07384 1.87115 2.27642 2.13561 1.93688 1.95045 1.93933 1.87925 1.88197 1.87285 2.12425 1.99902 2.15991 2.19870 2.00594 2.07854 2.07802 2.10362 2.10155 2.05120 2.12385 2.10814 2.11376 2.09001 2.07941 2.11395 2.08527 2.08397 1.92962 1.92914 1.82430 1.89939 1.94051 1.94050 1.83652 1.93480 1.93660 1.91734 1.91697 1.92006 -0.00431 3.13379 1.05082 -1.05343 3.14042 -3.11834 0.02808 -3.09789 1.11343 -1.02552 1.07841 -3.03625 -0.96041 -2.95137 -0.78285 1.29300 -1.09351 3.07992 1.02981 2.93929 0.82954 -1.22057 1.16728 -0.95973 -3.01234 -2.88905 1.26712 -0.78549 -3.12879 -0.00361 0.01211 3.13730 -0.00057 3.13847 -3.14147 -0.00244 -1.03391 1.10373 -3.13188 3.13246 -1.01308 1.03449 1.03727 -3.10827 -1.06070 -2.94694 0.21373 -0.82416 2.33651 1.25060 -1.87191 -0.97311 3.03153 1.03175 1.20410 -1.07445 -3.07423 -2.98294 1.02170 -0.97808 1.01737 3.10718 -1.13152 -1.18378 0.90603 2.95052 3.02084 -1.17254 0.87195 2.82814 0.71854 -1.32575 -1.31544 2.85814 0.81386 0.74994 -1.35967 2.87924 0.99911 -1.08678 3.10277 -3.02869 1.16861 -0.92503 -0.98546 -3.07135 1.11819 -1.33026 1.80594 2.72133 -0.42565 0.66470 -2.48228 -3.12144 0.00624 0.00350 3.13118 -0.85973 -2.98321 1.25720 1.29114 -0.83234 -2.87512 -2.93887 1.22084 -0.82194 0.31132 2.41559 -1.78867 -2.81251 -0.70824 1.37068 -0.00647 -3.13990 3.11920 -0.01423 -1.03221 1.06568 -3.12608 1.08434 -3.10096 -1.00954 3.12648 -1.05882 1.03261 3.10906 -0.03610 -0.02682 3.11120 -3.13101 0.00558 0.00453 3.14112 0.00431 -3.13498 3.13921 -0.00008 3.13295 -0.00955 0.00026 3.14095 -3.13896 0.00078 -0.00025 3.13948 -0.00012 -3.14111 -3.14081 0.00138 0.00040 3.14048 -3.13935 0.00073 -0.00022 -3.14030 3.14077 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000010 0.007723 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.465226e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 19 21 22 22 23 23 24 24 25 26 26 26 27 27 27 20 26 21 27 20 6 10 12 11 18 41 9 11 28 8 10 15 29 9 16 30 31 32 33 34 13 14 35 36 14 17 37 38 19 39 40 20 21 18 22 23 42 43 44 45 24 46 25 47 25 48 49 50 51 52 53 54 55 1.3976 1.4808 1.3842 1.4761 1.2649 1.4896 1.4824 1.486 1.4064 1.4025 1.0173 1.5519 1.5067 1.1284 1.5713 1.5507 1.5503 1.1084 1.5473 1.5312 1.1112 1.1059 1.1094 1.1053 1.1216 1.3912 1.5477 1.1203 1.1054 1.5076 1.4497 1.1081 1.1082 1.5457 1.1075 1.1068 1.4816 1.3732 1.4437 1.4197 1.4108 1.1065 1.106 1.1058 1.1007 1.4094 1.0961 1.4113 1.0961 1.4262 1.0959 1.0959 1.1035 1.1035 1.0992 1.0992 1.1063 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 20 21 6 6 10 11 11 18 4 4 4 9 9 11 8 8 8 10 10 15 7 7 7 9 9 16 6 6 6 8 8 31 4 4 4 7 7 33 5 5 6 4 4 4 14 14 35 11 11 14 12 12 12 13 13 37 7 7 7 19 19 39 8 8 20 13 13 18 5 5 17 15 15 15 42 42 43 1 1 3 2 2 16 17 17 24 18 18 25 22 22 25 23 23 24 1 1 1 50 50 51 2 2 2 53 53 54 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 10 12 12 18 41 41 9 11 28 11 28 28 10 15 29 15 29 29 9 16 30 16 30 30 8 31 32 31 32 32 7 33 34 33 34 34 6 13 13 14 35 36 35 36 36 14 17 17 13 37 38 37 38 38 19 39 40 39 40 40 20 21 21 18 22 22 17 23 23 42 43 44 43 44 44 3 16 16 16 45 45 24 46 46 25 47 47 25 48 48 24 49 49 50 51 52 51 52 52 53 54 55 54 55 55 114.9543 114.8724 110.7179 113.3495 113.6701 108.9934 125.4771 125.5295 109.1851 108.5708 109.7861 113.522 106.8388 108.8956 107.7752 114.0749 106.8394 111.7803 107.3965 108.6628 110.1361 112.8985 105.1167 115.3623 106.9488 105.5652 109.6891 107.4875 109.8668 112.3929 109.3301 108.0312 111.2899 108.0661 111.381 110.001 108.8458 107.1682 124.6691 109.4747 125.849 111.0014 111.4778 107.7002 109.1145 110.0462 107.4253 121.1487 107.2661 131.5793 108.8787 109.3759 109.3247 111.1781 110.8996 107.1502 113.0097 109.202 109.0202 108.5058 109.5032 107.4483 113.9377 120.5067 125.5547 107.0537 134.1219 118.8229 107.2107 130.4275 122.3616 110.9773 111.7588 111.111 107.6742 107.8264 107.3028 121.7192 114.5333 123.7471 125.9704 114.9269 119.1021 119.0612 120.5243 120.4145 117.5244 121.6827 120.7928 121.1088 119.7531 119.1381 121.1211 119.4808 119.3981 110.5583 110.5274 104.5236 108.8312 111.1864 111.1807 105.2271 110.8482 110.9719 109.8523 109.8291 110.0116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 26 26 20 20 20 27 27 21 21 21 10 10 10 12 12 12 6 6 6 12 12 12 6 6 6 10 10 10 18 18 41 41 11 11 41 41 4 4 4 11 11 11 28 28 28 4 4 9 9 28 28 10 10 10 15 15 15 29 29 29 8 8 8 15 15 15 29 29 29 8 8 8 10 10 10 29 29 29 7 7 7 16 16 16 30 30 30 7 7 9 9 30 30 5 5 6 6 4 4 4 35 35 35 36 36 36 11 11 11 17 17 17 11 11 14 14 7 7 7 39 39 39 40 40 40 8 8 21 21 8 8 20 20 13 13 22 22 13 13 18 18 5 5 17 17 17 17 46 46 18 18 47 47 22 22 48 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 20 20 26 26 26 21 21 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 3 16 50 51 52 16 45 53 54 55 9 11 28 9 11 28 7 33 34 7 33 34 14 35 36 14 35 36 6 13 6 13 17 23 17 23 8 31 32 8 31 32 8 31 32 5 13 5 13 5 13 9 16 30 9 16 30 9 16 30 4 33 34 4 33 34 4 33 34 19 39 40 19 39 40 19 39 40 6 31 32 6 31 32 6 31 32 20 21 20 21 20 21 14 17 14 17 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 18 22 18 22 42 43 44 42 43 44 42 43 44 1 3 1 3 2 45 2 45 5 23 5 23 24 46 24 46 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23 -0.2226 179.5643 60.1473 -60.4191 179.8754 -178.6664 1.6272 -177.2369 64.0598 -58.497 61.7851 -173.9736 -55.0311 -169.1065 -44.8652 74.0773 -62.6558 176.4645 59.0037 168.4078 47.5282 -69.9327 66.8789 -54.9901 -172.595 -165.5354 72.5956 -45.0093 -179.2973 -0.2222 0.7104 179.7855 -0.015 179.8232 -180.0227 -0.1846 -59.2369 63.24 -179.443 179.4838 -58.0394 59.2776 59.4341 -178.0891 -60.7721 -168.8225 12.2532 -47.1997 133.876 71.6762 -107.248 -55.7552 173.6935 59.1219 68.9959 -61.5554 -176.1271 -170.9102 58.5385 -56.0331 58.2959 178.0335 -64.8272 -67.8194 51.9183 169.0575 173.0824 -67.1799 49.9593 162.0713 41.2038 -75.9193 -75.3401 163.7924 46.6693 43.0058 -77.8617 165.0152 57.2462 -62.267 177.7785 -173.5231 66.9637 -52.9908 -56.4644 -175.9777 64.0679 -76.2239 103.4453 155.9125 -24.4183 38.077 -142.2538 -178.8517 0.3647 0.2099 179.4262 -49.2396 -170.9073 72.0552 73.9987 -47.6691 -164.7065 -168.3667 69.9656 -47.0719 17.8152 138.3799 -102.5125 -161.1844 -40.6197 78.4879 -0.3673 -179.899 178.7361 -0.7956 -59.1132 61.0943 -179.079 62.1489 -177.6436 -57.8169 179.1488 -60.6437 59.1831 178.1751 -2.043 -1.4747 178.3073 -179.3709 0.3245 0.2576 179.9529 0.234 -179.6201 179.8503 -0.0038 179.5071 -0.5461 0.0182 179.9649 -179.8354 0.0547 -0.0184 179.8717 -0.0103 -179.975 -179.9571 0.0782 0.0265 179.9364 -179.8647 0.0453 -0.0127 -179.9227 179.9522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:19,27,26,15,24,25,22,23,14,12,9,10,21,7,17,13,8,16,18,6,11,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,19.3,21.3,22.3,25.1/rA:55OOO1NNCCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s6s8;s4s7;s5s6;s4;s11;s12s13;s7;s8;s13;s5s17;s15;s1s3s16;s2s16;s17;s18;s22;s23s24;s1;s2;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s5;s19;s19;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400757 0.0929969 0.0823074 -10.02035 -9.95321 -9.95124 -9.94065 -9.93786 -9.92712 -9.92460 -9.91680 -9.91379 -9.91225 -9.90265 -9.89906 -9.89510 -9.89396 -9.89092 -9.89018 -9.88793 -9.88764 -9.88424 -9.88373 -9.87432 -9.87056 -1.02238 -0.98110 -0.93929 -0.88964 -0.84195 -0.76449 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0.03841 -0.02613 0.01458 0.01857 0.02621 -0.02377 0.00376 0.04989 0.02849 -0.04331 -0.06759 0.08092 0.01965 -0.02216 0.00021 -0.00216 0.00760 0.01854 0.00825 -0.03033 0.00160 0.01110 -0.02996 0.04256 0.00853 -0.00764 -0.00004 0.02772 0.01211 -0.00080 0.01331 -0.00923 -0.00671 0.00998 -0.00520 -0.01368 0.00536 -0.00077 -0.00256 -0.01198 -0.00539 0.00807 -0.00427 0.01161 0.03417 -0.02918 -0.05302 0.01094 -0.03579 -0.05299 0.00652 -0.00210 -0.02118 -0.00101 -0.04310 -0.00128 -0.00639 -0.01853 -0.00041 0.00148 0.00766 0.00741 -0.01607 0.01013 0.00085 -0.03020 -0.03048 0.03986 0.00906 0.00472 -0.03572 0.05224 -0.03012 0.04873 0.00935 -0.01739 0.02918 0.01197 0.01807 -0.00283 -0.00940 -0.02301 0.02436 0.01743 -0.02761 0.00238 0.00468 -0.02431 0.04329 -0.01576 -0.03001 0.01124 0.00098 0.03255 -0.10252 -0.00847 0.03172 -0.03021 -0.01562 -0.00488 0.02621 -0.04141 -0.02699 -0.05195 0.00241 -0.00067 0.00582 0.01757 -0.02979 -0.01912 -0.01717 0.08192 -0.07359 -0.07695 0.05935 0.06696 0.07613 0.18767 0.01207 0.03085 0.09043 -0.14207 0.11744 0.00133 0.14865 0.00899 -0.10179 -0.03075 -0.09051 -0.14163 0.01292 -0.20006 0.05294 -0.06639 0.07033 -0.43506 0.48467 -0.97163 -0.17447 0.50221 -0.06634 0.03894 -0.28676 -0.04476 0.07321 -0.01374 -0.00625 0.06275 -0.07202 0.02305 -0.12698 -0.22471 0.22689 0.04319 -0.12938 -0.03561 -0.06254 0.01836 0.19137 0.06153 -0.00566 -0.07039 -0.13342 0.11443 0.04895 -0.06745 0.05238 0.01865 0.05217 0.01015 0.01368 0.02677 -0.01087 0.02870 0.01661 0.01729 0.12444 0.00503 0.00616 -0.00551 -0.00808 0.02256 0.00339 -0.00076 0.00193 0.00026 0.00001 0.00153 0.00010 0.00133 -0.00027 -0.00100 -0.00110 0.00158 -0.00016 -0.00072 0.00439 0.00027 0.00004 -0.00039 -0.00023 0.00005 0.00664 -0.00218 0.00004 -0.00058 0.00005 -0.00001 0.00002 0.00008 -0.00058 0.00391 0.00003 0.00014 0.00005 0.00009 0.00004 0.00006 -0.00004 0.00019 -0.00004 0.00004 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00004 0.00005 0.00001 -0.00092 -0.00481 0.00019 -0.00024 -0.00049 0.00175 0.00033 0.00068 0.00083 0.00008 0.00161 0.00159 0.00027 0.00167 0.00343 0.00908 -0.01302 0.00673 -0.01022 0.00003 0.00185 -0.00387 0.00802 0.01604 0.00116 -0.02031 -0.00444 -0.04228 -0.01215 0.01612 -0.01538 0.11276 0.00043 0.00721 0.01733 -0.02115 -0.02387 -0.01773 -0.00629 0.01021 0.01777 -0.01908 -0.00911 -0.01312 0.00608 -0.01871 0.01682 -0.00082 -0.00735 0.02883 0.00838 0.02093 0.03040 -0.03946 -0.01637 -0.10595 0.00105 0.03850 -0.06836 -0.06474 0.01855 -0.01668 -0.03916 -0.00613 0.01475 0.00469 0.00322 -0.02678 -0.02363 0.12105 -0.00869 -0.00855 0.01264 0.02112 0.17759 -0.00156 0.03661 -0.23370 0.01428 0.04610 -0.15051 -0.36323 -0.91211 0.31274 -0.11063 -0.38704 -0.10669 0.12527 0.00534 0.09768 0.24329 -0.00790 -0.10070 0.26298 -0.23826 0.39379 -0.29375 0.16047 0.24959 0.28622 -0.23402 0.11783 0.71999 0.34848 -0.53601 -1.08125 1.06306 0.25356 -0.24043 0.10527 -0.04283 0.16419 0.23291 0.12754 -0.28656 0.01294 0.05179 -0.11520 0.30120 0.05585 -0.09946 0.06280 0.27369 0.05409 0.01244 0.08974 -0.02080 0.07241 0.11645 0.00650 -0.17407 0.06171 0.06251 -0.00849 -0.16156 -0.10112 0.03438 -0.02453 -0.01046 0.17276 -0.12898 -0.24920 0.08918 -0.17979 -0.26229 0.03419 -0.08241 -0.03610 0.00189 -0.16538 -0.04362 -0.02095 -0.05832 -0.01004 0.00051 0.03115 0.04203 -0.09149 0.07967 0.00433 -0.07051 -0.09800 0.08956 0.03404 0.04308 -0.04101 0.09294 -0.06285 0.12411 0.01370 -0.00317 0.00790 0.02904 -0.01164 -0.02157 -0.01904 -0.01774 0.02251 -0.00641 -0.01724 -0.05870 0.12215 -0.07247 0.05980 0.03195 -0.03543 -0.03134 -0.03063 0.10358 -0.36762 -0.02340 0.12083 -0.16673 -0.09561 0.06775 -0.00879 -0.10968 -0.03354 -0.09707 0.02876 -0.12209 0.03466 -0.21242 -0.04941 -0.01561 -0.05646 -0.11949 -0.20412 -0.09170 -0.66826 -0.76567 -0.93955 -0.62503 0.20031 -0.13244 -0.13537 0.44655 -0.29050 -0.04850 -0.07114 -0.15855 0.14967 0.06257 0.21885 0.22005 -0.09353 0.30297 -0.25168 -0.05657 -0.00235 0.76602 -0.44588 1.67643 0.42057 -0.81043 0.08062 -0.00856 0.26387 0.10045 0.00200 -0.01976 0.10376 0.31194 0.07312 -0.17290 0.09589 0.00477 -0.00021 -0.09222 0.00635 -0.10434 -0.01900 0.05732 -0.27746 -0.21317 -0.06821 0.15437 0.07805 0.12610 0.32598 0.21531 -0.32835 0.04791 -0.19189 -0.01540 -0.03928 -0.00328 0.00144 -0.04512 -0.02975 0.00136 0.19246 -0.00540 -0.00453 0.03421 0.04696 -0.16312 -0.02918 0.00339 -0.00065 -0.00165 0.00302 -0.01246 -0.00086 -0.01146 -0.00199 0.01428 0.00423 -0.00787 0.00072 0.00298 -0.00863 0.00021 0.00042 0.00112 -0.00115 -0.00085 0.03569 -0.00434 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.6957 0.0487 1.4581 2.2369 -164.1458 -144.5189 -162.1131 3.5730 -7.2824 9.7095 -7.2199 12.4071 -5.1872 3.5730 -7.2824 9.7095 -87.8860 55.2484 32.4670 10.5570 -26.4387 38.2737 -16.1959 10.7130 23.9218 -65.0132 -12367.1349 -2919.3871 -1238.2779 164.8617 229.8177 -83.8741 103.6268 -49.8046 102.5625 -2548.3385 -2531.9919 -703.9398 165.0416 -134.0340 -21.9920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:19,27,26,15,24,25,22,23,14,12,9,10,21,7,17,13,8,16,18,6,11,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,19.3,21.3,22.3,25.1/rA:55OOO1NNCCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s6s8;s4s7;s5s6;s4;s11;s12s13;s7;s8;s13;s5s17;s15;s1s3s16;s2s16;s17;s18;s22;s23s24;s1;s2;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s5;s19;s19;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3257402 0.0915424 0.0802554 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 311 311 312 312 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120946 LenC2= 19630 LenP2D= 59552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 311 311 311 312 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.21801866475 -1188.26945115032 -0.051432485566 -1188.57186125251 -0.302410102194 -1187.24419255279 1.327668699721 -1188.56136093064 -1.317168377850 -1188.70339966705 -0.142038736415 -1188.70719927772 -0.003799610663 -1188.70746826152 -0.000268983807 -1188.70763400240 -0.000165740872 -1188.70765467952 -0.000020677119 -1188.70789597138 -0.000241291864 -1188.70790831259 -0.000012341210 -1188.70790586224 0.000002450351 -1188.70790872857 -0.000002866333 -1188.70790880759 -0.000000079019 -1188.70790880997 -0.000000002378 -1188.70790881041 -0.000000000445 -1188.70790881041 -0.000000000001 -1188.70790881043 -0.000000000020 -1188.70790881 19 1.183737559330e+03 -7.769173500186e+03 2.897288560494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 402653184 MDV= 402435027 LenX= 402435027 LenY= 402328310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.67145677e-01 1.91714707e-02 5.73650261e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004533639 -0.010650188 0.017516626 -0.008327896 0.004007916 0.000780576 -0.008235435 0.037372223 -0.056531439 0.000197415 -0.006959356 -0.015860580 0.012490807 -0.020023803 0.009575805 0.000322183 -0.001790018 0.010338605 -0.003185862 -0.007509766 -0.004304591 0.001255780 0.002393501 -0.009042405 0.000879068 -0.001731138 0.000186560 0.001254820 -0.000155318 0.011572698 0.004526717 0.001024495 -0.002019006 -0.000853770 0.001556086 0.011464946 -0.001163727 0.007545516 -0.003630069 -0.000227000 -0.011142554 0.006828884 0.002534158 0.005550499 0.003173320 0.013641049 -0.004877250 -0.007949725 -0.010968242 0.006664344 -0.003865685 -0.003384118 0.003411509 -0.002407449 0.000078299 -0.001204947 0.003430794 0.007093205 -0.020798504 0.046584828 -0.004604074 -0.001541806 -0.007549778 -0.005246398 -0.011729052 0.002328808 -0.018397895 -0.001795547 -0.003982057 0.012280765 0.008305056 0.000367494 0.018010223 0.001233052 0.004207185 -0.004149285 -0.005886003 0.000885529 -0.014944984 0.002331061 -0.006130499 -0.004063461 -0.001680915 0.001471035 0.005923271 0.001911170 0.002644288 0.001864728 0.000238083 0.006946345 0.002337967 -0.001803845 -0.002334200 -0.001141336 0.002129923 -0.002907166 0.002061093 0.003556712 -0.002844534 0.001851533 0.001050222 -0.005993473 -0.000630819 0.001280479 -0.004833944 -0.001098848 0.003103928 -0.001427007 0.000261770 -0.001180189 -0.000785793 -0.001142953 -0.002574087 -0.001918298 -0.000683233 -0.001131415 -0.001276415 -0.001124509 -0.001388920 -0.001232578 -0.008643449 0.012696469 -0.006079727 -0.006105405 -0.000540322 -0.003011739 0.003159880 -0.005500422 -0.000656829 -0.000218902 -0.000168701 0.006739189 0.006785053 -0.000097131 0.003520407 0.002955680 -0.004962187 0.002338339 -0.001143568 0.007758470 -0.002724896 0.005356718 -0.001061027 0.001630870 0.002990733 0.003726686 -0.000437487 -0.002342858 -0.000627297 -0.006025499 -0.006132667 0.002909016 -0.001981876 -0.006397846 -0.002651071 -0.002109781 0.001565429 0.005576741 0.006662993 0.006195592 0.006651872 0.001699323 0.002150961 -0.000822247 0.008959077 0.056531439 0.008856564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.72988335433 -1188.72991021362 -0.000026859289 -1188.72991005867 0.000000154946 -1188.72991030164 -0.000000242967 -1188.72991033509 -0.000000033449 -1188.72991034215 -0.000000007061 -1188.72991034346 -0.000000001313 -1188.72991034359 -0.000000000127 -1188.72991034347 0.000000000117 -1188.72991034 9 1.182795445515e+03 -7.720763575218e+03 2.873756832720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 402653184 MDV= 402435027 LenX= 402435027 LenY= 402328310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808518 -18.792563 -18.743362 -14.035049 -13.986362 -10.015027 -9.971379 -9.962558 -9.940090 -9.938000 -9.929455 -9.926683 -9.917013 -9.916168 -9.911006 -9.907173 -9.900755 -9.898306 -9.894126 -9.892723 -9.892573 -9.892181 -9.891972 -9.888631 -9.887453 -9.876982 -9.874490 -0.993807 -0.983609 -0.912027 -0.891180 -0.844947 -0.758066 -0.753743 -0.725782 -0.707787 -0.704521 -0.670088 -0.666417 -0.658250 -0.652775 -0.633548 -0.629272 -0.583897 -0.580087 -0.564851 -0.550641 -0.539560 -0.535464 -0.514803 -0.493762 -0.484944 -0.475053 -0.472321 -0.469536 -0.455310 -0.436694 -0.428917 -0.425158 -0.415690 -0.412043 -0.404323 -0.400221 -0.393810 -0.393519 -0.388125 -0.380753 -0.377448 -0.375593 -0.370810 -0.367454 -0.360736 -0.356811 -0.354859 -0.347902 -0.336469 -0.330630 -0.325612 -0.322084 -0.313869 -0.310457 -0.307491 -0.305624 -0.304710 -0.298805 -0.287523 -0.282192 -0.280632 -0.274669 -0.268057 -0.265981 -0.260815 -0.241724 -0.232858 -0.216108 -0.200803 -0.190379 -0.168006 -0.162160 -0.072086 -0.034347 -0.003535 0.023526 0.034507 0.037520 0.048401 0.056323 0.074413 0.079858 0.088189 0.093637 0.095936 0.099115 0.106624 0.111055 0.114980 0.119118 0.125891 0.128203 0.133495 0.135080 0.138251 0.143004 0.146968 0.150685 0.153799 0.159953 0.160612 0.164221 0.168996 0.169387 0.170232 0.172891 0.177278 0.181258 0.186246 0.188377 0.191600 0.195775 0.199751 0.200635 0.202948 0.206619 0.218056 0.220446 0.221380 0.223567 0.228470 0.228968 0.234710 0.238345 0.241947 0.246263 0.252325 0.252933 0.264818 0.266184 0.271371 0.275524 0.278586 0.280814 0.286857 0.291444 0.293520 0.295716 0.303929 0.310698 0.313181 0.318753 0.322692 0.324275 0.335213 0.336658 0.340893 0.345095 0.353542 0.361536 0.363816 0.369861 0.372623 0.376866 0.379441 0.387759 0.390587 0.392925 0.399141 0.403477 0.405570 0.406526 0.411949 0.421814 0.423427 0.428165 0.437415 0.441432 0.449828 0.460858 0.470018 0.479059 0.481644 0.484585 0.496530 0.501655 0.510701 0.514575 0.525676 0.531592 0.535540 0.541287 0.553544 0.559850 0.564901 0.569425 0.581746 0.591401 0.593939 0.605372 0.609280 0.624434 0.629177 0.640261 0.641949 0.664011 0.667067 0.676687 0.702689 0.709377 0.727197 0.749791 0.765536 0.774220 0.777292 0.784022 0.791253 0.813028 0.828350 0.831216 0.843094 0.844060 0.856013 0.863435 0.871154 0.882726 0.887429 0.897047 0.916107 0.918098 0.925350 0.945680 0.948907 0.960814 0.972101 0.980555 0.993916 1.002904 1.019710 1.021064 1.026280 1.036807 1.050981 1.056243 1.072823 1.078101 1.083664 1.093831 1.098991 1.100533 1.110867 1.122323 1.131045 1.140065 1.148401 1.151559 1.160899 1.180000 1.185051 1.194633 1.206574 1.216681 1.222248 1.240399 1.256478 1.265582 1.301107 1.306585 1.319941 1.346618 1.376827 1.398894 1.431678 1.446057 1.473274 1.518760 1.535615 1.572788 1.671261 1.699066 1.755986 1.776085 22.347703 22.416189 22.497928 22.508526 22.517819 22.544556 22.571573 22.588854 22.594500 22.595678 22.619398 22.635442 22.658194 22.682488 22.692657 22.697433 22.701585 22.715112 22.738491 22.751219 22.778288 22.836009 31.535417 31.577858 41.517922 41.543659 41.577242 29.116438 29.115715 29.117087 22.044901 22.048506 15.955877 15.955221 15.958163 15.958469 15.957546 15.953761 15.953208 15.953749 15.958369 15.957351 15.957276 15.955916 15.955197 15.952414 15.956708 15.956644 15.957618 15.955066 15.956383 15.952757 15.957800 15.957548 2.468907 2.571625 2.807629 1.795457 1.677681 1.479399 1.535563 1.559780 1.623412 1.427629 1.551155 1.530475 1.674154 1.630442 1.574908 1.637809 1.544022 1.439234 1.497509 1.495924 1.597999 1.458932 1.491189 1.646877 1.513874 1.303994 1.402831 1.530298 1.366700 1.426207 1.186043 1.181261 1.127644 1.233654 1.141251 1.210014 1.452656 1.325273 1.528931 1.285237 1.397071 1.306123 1.246310 1.342362 1.215259 1.223944 1.399760 1.318344 1.229923 1.467335 1.299547 1.223790 1.253917 1.641227 1.443897 1.836366 1.303816 1.353157 1.313006 1.412279 1.234999 2.280396 1.422322 1.341422 1.440428 2.291337 1.149247 2.434032 1.823139 1.326436 1.346730 1.670533 1.995117 1.449999 1.557516 1.879593 1.611381 1.985101 1.360168 2.010975 1.262269 1.204220 1.311571 1.213996 1.275557 1.194857 1.222422 1.306342 1.219743 1.237523 1.435578 1.532913 1.179671 1.263875 1.189656 1.229378 1.467261 1.314460 1.508981 1.337523 1.248707 1.582737 1.263015 1.309343 1.457012 1.460380 1.238783 1.105160 1.126498 1.253148 1.417011 1.404042 1.355098 1.254737 1.548803 1.442774 1.414061 2.043498 1.307655 1.427147 1.367387 1.839957 1.317075 1.621280 1.264310 1.440471 1.527167 1.508995 1.538179 1.670159 1.648796 1.584153 1.722884 1.398184 1.378827 1.517973 1.670213 1.699194 1.601803 2.054446 1.747413 1.639819 1.866735 1.784772 1.993914 1.675894 1.573230 1.609321 1.888841 1.656301 2.118172 1.737697 1.889496 1.959182 1.830255 1.891142 1.880618 2.095717 1.912451 1.838280 1.926444 2.043954 1.798703 1.952397 1.848017 1.957914 1.842617 2.080556 2.141690 2.055588 2.177484 2.167142 2.458052 2.278839 2.044020 2.097718 2.108896 2.335725 2.380611 2.003610 1.933298 1.982595 2.187505 2.103738 2.118543 2.331036 2.086170 1.850431 2.103679 1.984504 2.530423 1.738098 2.640308 2.328598 2.428075 2.152720 2.246227 2.345767 2.278817 2.623537 2.742780 2.507576 2.489241 2.213118 2.571757 2.553094 2.528029 2.359250 2.841575 2.694651 2.678125 2.728260 2.651093 2.909694 2.650263 2.848053 2.733250 2.722635 2.836443 2.778417 2.928927 2.916500 2.930627 2.900073 2.952778 2.888777 2.881644 2.823296 2.787358 2.771489 2.554868 2.709511 2.559695 2.621288 2.822356 2.745959 2.738684 2.804805 2.786025 2.737644 2.697583 2.703275 2.914109 2.738672 2.856617 2.707180 2.703464 2.758970 2.766793 2.769198 2.763306 2.890065 2.816255 2.930163 2.867486 3.026651 2.751926 2.933853 2.897347 3.213571 3.326293 2.916515 2.978049 3.093318 3.033239 3.188723 3.661766 3.232990 4.221862 4.890245 5.370570 5.347836 57.406142 57.406421 57.394047 57.409143 57.392669 57.413526 57.410613 57.404391 57.400754 57.409042 57.402914 57.404545 57.400802 57.391901 57.394884 57.392455 57.399010 57.383732 57.393171 57.395815 57.388486 57.389406 80.071789 80.072427 105.845307 105.845199 105.839885 1.182795445515D+03 PT20408.200S Wed Nov 8 12:11:41 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13238 0.85928 0.95289 0.87335 1.04387 1.17172 1.21818 0.21912 0.36149 0.42112 1.13229 0.85941 0.94430 0.89098 1.15698 1.12125 1.16858 0.35784 0.28394 0.33464 1.13246 0.85920 0.97538 0.83555 1.22469 1.11832 1.06579 0.39769 0.34658 0.23767 1.15951 0.83071 0.83428 0.81788 0.89506 0.89860 1.18147 0.07463 0.08145 0.35775 1.15909 0.83113 0.82063 0.74977 0.98658 1.00107 1.14222 0.18255 0.18651 0.42889 1.17433 0.81393 0.72484 0.60103 0.88867 0.82253 0.89303 0.02202 0.00925 0.11856 1.17434 0.81397 0.72096 0.60769 0.89447 0.84648 0.87081 0.07633 0.02510 0.00466 1.17430 0.81391 0.71746 0.65547 0.85672 0.86758 0.90428 0.01492 0.02529 0.18372 1.17427 0.81405 0.72182 0.66078 0.86034 0.88828 0.92055 0.08968 0.19823 0.20918 1.17434 0.81409 0.72793 0.66489 0.80312 0.89875 0.92440 0.04174 0.16482 0.24562 1.17431 0.81381 0.74939 0.38225 0.93016 0.80741 0.84628 -0.04601 -0.00629 0.19282 1.17435 0.81418 0.73178 0.63341 0.83145 0.86528 0.92620 0.04079 0.14273 0.21489 1.17422 0.81383 0.73966 0.40786 0.89295 0.90379 0.84702 -0.07058 -0.01529 0.18531 1.17421 0.81415 0.72133 0.64650 0.89018 0.88668 0.91735 0.13595 0.14374 0.19155 1.17425 0.81421 0.72176 0.63281 0.92795 0.88746 0.85867 0.17924 0.12241 0.10461 1.17419 0.81390 0.74180 0.38031 0.88192 0.88738 0.87808 -0.09865 0.02917 -0.00653 1.17427 0.81379 0.74891 0.43401 0.92858 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 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0.51448 0.30752 0.51751 0.26991 0.51139 0.29300 0.51145 0.29646 0.51702 0.27083 0.51131 0.28308 0.51148 0.26403 0.51585 0.27259 0.51188 0.25911 0.49435 0.20876 0.51093 0.27546 0.51262 0.27445 0.51128 0.27353 0.51596 0.26313 0.51648 0.25164 0.51566 0.25690 0.51658 0.26609 0.51638 0.26536 0.51009 0.25229 0.51011 0.25255 0.51349 0.25560 0.51245 0.23357 0.51180 0.26287 0.51160 0.26299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.251242 -0.202946 -0.269733 -0.118484 -0.489935 -0.064150 -0.055572 -0.134869 -0.535688 -0.468525 0.157182 -0.374518 0.110148 -0.510952 -0.418912 0.183517 0.175226 0.191315 -0.720937 0.121871 -0.213451 -0.434214 -0.380829 -0.256651 -0.226302 -0.508317 -0.519854 0.198070 0.236358 0.231748 0.224521 0.177995 0.212586 0.195609 0.192085 0.212154 0.205614 0.224491 0.211562 0.229014 0.296892 0.213611 0.212925 0.215189 0.220908 0.231878 0.227437 0.217331 0.218257 0.237626 0.237337 0.230915 0.253976 0.225330 0.225404 0.00000 -6.51154966e-01 1.07507338e+00 6.31816330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6551 2.7326 1.6059 3.5756 -164.7432 -142.8071 -160.8610 -10.3880 -5.9164 1.4822 -8.6061 13.3300 -4.7239 -10.3880 -5.9164 1.4822 -94.4573 79.1725 22.5986 10.3172 37.5060 21.9438 -24.2414 40.8585 17.7170 -20.7994 -12347.2449 -3099.6538 -1212.8646 -261.7030 360.6558 -177.1410 70.8793 -54.3272 28.6549 -2627.1945 -2516.5548 -716.4291 -39.6805 -124.7472 -169.1553 0 -1188.7299103 3.549E-9 1.91E-5 -6.3984048,9.9105292,-3.5121245,-7.7232151,-4.3986799,1.10198 C01 [X(C22H28N2O3)] -0.651155 1.0750734 0.6318163 @ -0.000035139 -0.000004434 0.000016749 0.000002659 -0.000079145 -0.000006674 -0.000018295 -0.000047708 -0.000067866 -0.000012533 0.000012825 0.000002708 -0.000022781 0.000007046 0.000037237 0.000008980 0.000013932 -0.000002760 0.000002179 -0.000031698 0.000004617 -0.000020801 0.000060249 -0.000010218 -0.000002637 -0.000007664 0.000003490 -0.000007853 -0.000007984 0.000008579 -0.000007032 -0.000018526 -0.000007282 0.000022240 -0.000006479 -0.000003955 0.000036068 0.000018546 0.000015076 -0.000018325 -0.000011566 -0.000004957 0.000008232 0.000006799 0.000001459 -0.000019716 -0.000044704 -0.000020419 0.000002387 -0.000016397 0.000006909 0.000018571 0.000023880 -0.000029026 -0.000008591 -0.000017522 -0.000001030 0.000066671 0.000067252 0.000073296 -0.000017942 0.000057128 0.000000535 -0.000025672 -0.000006784 0.000005138 -0.000030556 -0.000011810 0.000000119 0.000002157 0.000033201 -0.000003042 0.000027118 -0.000019160 0.000018544 0.000014828 0.000021427 -0.000024528 0.000013801 0.000037549 0.000019612 0.000001992 0.000006032 -0.000004191 0.000007746 0.000004781 -0.000003680 0.000013613 -0.000001422 0.000001298 -0.000008325 0.000006092 0.000000864 0.000004387 0.000001858 -0.000003118 0.000002782 -0.000006647 -0.000001061 -0.000001714 0.000000752 -0.000000875 -0.000001448 0.000003626 0.000002408 0.000001366 -0.000002625 0.000000091 0.000000869 0.000003212 0.000002065 -0.000004103 -0.000000213 -0.000001167 0.000001896 -0.000004012 0.000005595 0.000000512 -0.000000864 -0.000010361 0.000006114 -0.000002721 -0.000003433 0.000003280 0.000003305 -0.000005104 0.000002396 0.000000393 -0.000010290 -0.000001694 -0.000002311 -0.000004778 0.000009559 -0.000011013 -0.000008821 0.000005194 0.000004725 0.000003367 0.000007327 0.000003097 0.000009245 -0.000002923 -0.000006375 0.000006847 -0.000007708 0.000005921 0.000005101 -0.000004842 0.000002501 0.000003468 0.000000814 -0.000014426 -0.000000631 0.000001123 -0.000000957 -0.000001750 -0.000001496 0.000000813 -0.000011199 0.000002764 -0.000011843 0.000006084 -0.000017498 -0.000009930 -0.000008284 340.2469999999998 AuxInfo=1/0/N:19,27,26,15,24,25,22,23,14,12,9,10,21,7,17,13,8,16,18,6,11,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,19.3,21.3,22.3,25.1/rA:55OOO1NNCCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s6s8;s4s7;s5s6;s4;s11;s12s13;s7;s8;s13;s5s17;s15;s1s3s16;s2s16;s17;s18;s22;s23s24;s1;s2;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s5;s19;s19;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000201935 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:19,27,26,15,24,25,22,23,14,12,9,10,21,7,17,13,8,16,18,6,11,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,19.3,21.3,22.3,25.1/rA:55OOO1NNCCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s6s8;s4s7;s5s6;s4;s11;s12s13;s7;s8;s13;s5s17;s15;s1s3s16;s2s16;s17;s18;s22;s23s24;s1;s2;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s5;s19;s19;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28709.inp" -scrdir="/scratch/" chk=000201935-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.058833 0.008747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.177498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2475.4813831731 326 760 326 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C22H28N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:19,27,26,15,24,25,22,23,14,12,9,10,21,7,17,13,8,16,18,6,11,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,19.3,21.3,22.3,25.1/rA:55OOO1NNCCCCCC3CC3CCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s6s8;s4s7;s5s6;s4;s11;s12s13;s7;s8;s13;s5s17;s15;s1s3s16;s2s16;s17;s18;s22;s23s24;s1;s2;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s5;s19;s19;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3257402 0.0915424 0.0802554 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120946 LenC2= 19630 LenP2D= 59552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 313 313 313 313 313 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.25516329821 -1188.23146826277 0.023695035440 -1188.52132848255 -0.289860219782 -1187.57552136149 0.945807121068 -1188.65255455639 -1.077033194901 -1188.72091695236 -0.068362395972 -1188.72916028477 -0.008243332407 -1188.72948490268 -0.000324617917 -1188.72956628539 -0.000081382711 -1188.72958653045 -0.000020245059 -1188.72988682743 -0.000300296980 -1188.72989853969 -0.000011712257 -1188.72988951998 0.000009019712 -1188.72989947311 -0.000009953128 -1188.72989999297 -0.000000519868 -1188.72989999740 -0.000000004428 -1188.72989999787 -0.000000000465 -1188.72989999788 -0.000000000013 -1188.72989999789 -0.000000000011 -1188.72990000 19 1.182795490546e+03 -7.720763648554e+03 2.873756874837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 402653184 MDV= 402434483 LenX= 402434483 LenY= 402327766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 5.21D+02 1.20D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 2.02D+02 2.58D+00. 165 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 6.67D-01 8.95D-02. 165 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 2.31D-04 1.37D-03. 95 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 3.23D-08 1.35D-05. 7 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 4.39D-12 2.47D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 3.15D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 765 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.803 17.020 269.715 -19.710 -7.673 189.539 539.970 17.519 510.432 -61.838 -38.925 364.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13333.500S Wed Nov 8 13:07:31 2017 -18.80852 -18.79256 -18.74336 -14.03505 -13.98636 -10.01503 -9.97138 -9.96256 -9.94009 -9.93800 -9.92945 -9.92668 -9.91701 -9.91617 -9.91100 -9.90717 -9.90076 -9.89831 -9.89413 -9.89272 -9.89257 -9.89218 -9.89197 -9.88863 -9.88745 -9.87698 -9.87449 -0.99381 -0.98361 -0.91203 -0.89118 -0.84495 -0.75807 -0.75374 -0.72578 -0.70779 -0.70452 -0.67009 -0.66642 -0.65825 -0.65277 -0.63355 -0.62927 -0.58390 -0.58009 -0.56485 -0.55064 -0.53956 -0.53546 -0.51480 -0.49376 -0.48494 -0.47505 -0.47232 -0.46954 -0.45531 -0.43669 -0.42892 -0.42516 -0.41569 -0.41204 -0.40432 -0.40022 -0.39381 -0.39352 -0.38813 -0.38075 -0.37745 -0.37559 -0.37081 -0.36745 -0.36074 -0.35681 -0.35486 -0.34790 -0.33647 -0.33063 -0.32561 -0.32208 -0.31387 -0.31046 -0.30749 -0.30562 -0.30471 -0.29880 -0.28752 -0.28219 -0.28063 -0.27467 -0.26806 -0.26598 -0.26081 -0.24172 -0.23286 -0.21611 -0.20080 -0.19038 -0.16801 -0.16216 -0.07209 -0.03435 -0.00353 0.02353 0.03451 0.03752 0.04840 0.05632 0.07441 0.07986 0.08819 0.09364 0.09594 0.09912 0.10662 0.11106 0.11498 0.11912 0.12589 0.12820 0.13349 0.13508 0.13825 0.14300 0.14697 0.15069 0.15380 0.15995 0.16061 0.16422 0.16900 0.16939 0.17023 0.17289 0.17728 0.18126 0.18625 0.18838 0.19160 0.19578 0.19975 0.20064 0.20295 0.20662 0.21806 0.22045 0.22138 0.22357 0.22847 0.22897 0.23471 0.23835 0.24195 0.24626 0.25233 0.25294 0.26482 0.26618 0.27137 0.27552 0.27859 0.28082 0.28686 0.29144 0.29352 0.29572 0.30393 0.31070 0.31318 0.31875 0.32270 0.32427 0.33522 0.33666 0.34089 0.34509 0.35354 0.36154 0.36382 0.36987 0.37262 0.37687 0.37944 0.38776 0.39059 0.39293 0.39914 0.40348 0.40557 0.40653 0.41195 0.42182 0.42342 0.42817 0.43742 0.44143 0.44983 0.46086 0.47002 0.47906 0.48164 0.48459 0.49653 0.50165 0.51070 0.51458 0.52568 0.53159 0.53554 0.54128 0.55355 0.55985 0.56490 0.56943 0.58175 0.59140 0.59394 0.60537 0.60928 0.62444 0.62918 0.64026 0.64194 0.66401 0.66707 0.67669 0.70269 0.70938 0.72720 0.74979 0.76554 0.77422 0.77729 0.78402 0.79125 0.81303 0.82835 0.83122 0.84310 0.84406 0.85601 0.86343 0.87115 0.88273 0.88743 0.89705 0.91611 0.91810 0.92535 0.94568 0.94891 0.96081 0.97210 0.98055 0.99392 1.00291 1.01971 1.02106 1.02628 1.03681 1.05098 1.05624 1.07282 1.07810 1.08366 1.09383 1.09899 1.10053 1.11087 1.12232 1.13105 1.14007 1.14840 1.15156 1.16090 1.18000 1.18505 1.19463 1.20658 1.21668 1.22225 1.24040 1.25648 1.26559 1.30111 1.30658 1.31994 1.34662 1.37683 1.39890 1.43168 1.44606 1.47327 1.51876 1.53562 1.57279 1.67126 1.69907 1.75599 1.77608 22.34770 22.41619 22.49793 22.50853 22.51782 22.54456 22.57157 22.58885 22.59450 22.59568 22.61940 22.63544 22.65819 22.68249 22.69266 22.69743 22.70159 22.71511 22.73849 22.75122 22.77829 22.83601 31.53542 31.57786 41.51792 41.54366 41.57724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.251241 -0.202951 -0.269731 -0.118495 -0.489932 -0.064143 -0.055578 -0.134880 -0.535691 -0.468474 0.157161 -0.374522 0.110181 -0.510963 -0.418910 0.183531 0.175203 0.191314 -0.720933 0.121865 -0.213429 -0.434208 -0.380823 -0.256652 -0.226301 -0.508318 -0.519854 0.198073 0.236357 0.231745 0.224523 0.177996 0.212579 0.195594 0.192088 0.212158 0.205616 0.224490 0.211556 0.229008 0.296892 0.213607 0.212920 0.215186 0.220894 0.231877 0.227438 0.217331 0.218257 0.237626 0.237339 0.230915 0.253977 0.225328 0.225401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.251241 -0.202951 -0.269731 -0.118495 -0.193040 0.133930 0.180779 0.096865 -0.133172 -0.060300 0.157161 0.029725 0.110181 -0.080857 0.021653 0.183531 0.175203 0.191314 -0.079219 0.121865 0.007465 -0.202330 -0.153385 -0.039321 -0.008044 0.197562 0.184853 0.00000 6.46024470e-01 -1.08627829e+00 6.17838910e-01 3.47803243e+02 1.70195328e+01 2.69715127e+02 -1.97096898e+01 -7.67273598e+00 1.89538797e+02 -0.0005 0.0003 0.0006 0.6679 3.8321 9.3222 19.5219 33.3873 35.4819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4953 33.3664 35.4760 46.0076 52.0486 55.2308 61.3880 84.0205 100.0927 114.5277 116.5877 127.8533 144.7173 151.4844 154.3718 179.8054 194.1315 209.0088 227.0214 234.3056 257.8080 266.1029 275.0070 297.3312 302.2694 331.0307 342.4671 351.0045 373.2630 378.2098 398.7719 427.0671 440.5831 472.0719 484.3030 505.6295 520.8666 536.5618 560.6048 578.2777 586.8482 615.5561 638.3700 663.2271 688.2653 719.0483 741.1204 746.9132 751.9475 758.6239 761.0395 775.5645 799.3260 829.2590 848.7908 860.7419 871.8329 883.3967 899.0584 921.4299 925.8372 927.0260 941.5127 959.9722 967.5747 990.4973 1002.0920 1009.8926 1015.7127 1032.9572 1050.6137 1059.6169 1062.8893 1078.9755 1106.7395 1107.1208 1110.0554 1114.4522 1121.2686 1136.1564 1140.7466 1144.1442 1159.5843 1165.9555 1170.3778 1178.7563 1188.5067 1208.1914 1220.2443 1233.8196 1240.7909 1245.2492 1250.5316 1266.9928 1268.9658 1285.1470 1293.4233 1308.7076 1310.4673 1320.5367 1324.5742 1328.7690 1342.1116 1347.6733 1359.5150 1365.8205 1383.2743 1390.6471 1395.4161 1409.3009 1421.1010 1434.9637 1441.0886 1448.2664 1450.4907 1457.2306 1460.9073 1461.8561 1462.9672 1467.5378 1470.5414 1472.7754 1476.9583 1480.8468 1482.1375 1483.7388 1572.2531 1580.2590 1600.2012 1633.2108 1648.6798 2756.3345 2838.1661 2856.7325 2960.9472 2969.3293 2971.5779 2971.7167 2972.0225 2979.4901 2997.6927 2999.1442 3021.1350 3026.2527 3032.9135 3036.2346 3041.8032 3064.7890 3068.1998 3070.0238 3082.0902 3097.9365 3120.0703 3127.6180 3135.7471 3141.8397 3144.0736 3160.0547 3608.4685 4.3493 4.4162 4.0036 3.8187 2.2659 3.6071 1.9673 3.0600 2.7906 1.8534 1.8424 2.8172 2.7018 2.5894 2.9987 3.7388 2.4127 3.2276 3.2688 1.5989 3.4347 3.6504 3.6068 3.9014 3.2690 3.7118 3.1772 3.7762 2.5356 5.7258 3.1996 3.0158 3.5187 3.7803 1.2319 2.7752 4.0108 3.8389 4.9427 3.5499 4.1904 3.8243 4.2972 4.7399 4.5761 3.6722 2.6418 1.4479 4.9914 5.0458 3.3398 1.6824 5.5379 2.1349 1.4637 2.7222 2.5232 1.6580 2.0212 5.8427 4.4658 1.3939 2.7384 2.8613 1.2978 1.9796 2.1439 2.0977 2.1741 2.0714 2.9277 2.3192 2.4645 2.1525 1.5646 1.5627 1.2653 2.1940 2.0403 2.1446 2.0001 1.4737 1.5248 2.1579 1.9562 2.4833 1.3718 1.4401 1.3678 1.9241 1.3821 1.4972 1.4136 1.4290 2.0572 1.5607 1.7640 1.2509 1.3963 1.4347 1.3413 1.5594 1.6577 1.5087 1.6704 1.8147 1.3809 1.2986 1.3178 3.6956 1.2212 1.2297 2.6546 1.2029 1.0510 1.1066 1.0532 1.1015 1.0536 1.0507 1.0822 1.5613 1.8798 2.9717 1.1411 1.0587 8.2972 6.6503 7.5344 7.0529 6.2688 1.0772 1.0709 1.0709 1.0819 1.0324 1.0599 1.0581 1.0377 1.0598 1.0843 1.0297 1.0991 1.0893 1.1000 1.0893 1.1001 1.1049 1.0988 1.1007 1.0896 1.1041 1.0847 1.0889 1.1004 1.0950 1.1043 1.1001 1.0801 0.0010 0.0029 0.0030 0.0048 0.0036 0.0065 0.0044 0.0127 0.0165 0.0143 0.0148 0.0271 0.0333 0.0350 0.0421 0.0712 0.0536 0.0831 0.0993 0.0517 0.1345 0.1523 0.1607 0.2032 0.1760 0.2396 0.2195 0.2741 0.2081 0.4826 0.2998 0.3241 0.4024 0.4964 0.1702 0.4180 0.6411 0.6512 0.9152 0.6994 0.8503 0.8538 1.0318 1.2284 1.2772 1.1186 0.8549 0.4759 1.6628 1.7109 1.1397 0.5962 2.0847 0.8650 0.6213 1.1883 1.1300 0.7623 0.9626 2.9227 2.2554 0.7058 1.4302 1.5536 0.7159 1.1443 1.2685 1.2605 1.3215 1.3022 1.9040 1.5342 1.6404 1.4764 1.1291 1.1285 0.9186 1.6055 1.5113 1.6311 1.5335 1.1367 1.2080 1.7284 1.5788 2.0329 1.1416 1.2386 1.1999 1.7258 1.2537 1.3678 1.3025 1.3516 1.9517 1.5187 1.7387 1.2623 1.4128 1.4740 1.3865 1.6222 1.7593 1.6145 1.8190 1.9946 1.5568 1.4797 1.5119 4.3246 1.4531 1.4919 3.2481 1.4865 1.3028 1.3845 1.3244 1.3869 1.3286 1.3332 1.3789 1.9953 2.4160 3.8395 1.4769 1.3732 12.0845 9.7846 11.3670 11.0841 10.0395 4.8217 5.0825 5.1490 5.5885 5.3633 5.5143 5.5057 5.4004 5.5433 5.7406 5.4570 5.9108 5.8775 5.9618 5.9168 5.9971 6.1145 6.0942 6.1121 6.0984 6.2430 6.2214 6.2759 6.3749 6.3685 6.4314 6.4723 8.2865 0.5511 0.2142 0.7288 1.9806 1.3984 0.1828 2.3566 0.8175 2.8491 1.3891 0.9774 1.7726 1.8086 0.4261 8.0575 1.1605 2.5019 0.9619 1.9644 0.4131 1.0116 0.4093 5.3655 4.1744 5.0897 13.9237 1.6348 0.5309 1.4412 9.5248 0.5557 11.6832 0.8091 0.2101 74.8904 5.0153 6.7674 3.2159 3.3991 2.2826 0.3533 1.4151 0.6490 9.1012 5.6532 13.8106 10.8749 78.2665 16.6938 11.8307 11.1437 11.4530 8.6433 0.7568 0.0849 0.5485 5.3457 4.3062 9.4931 9.6473 7.3674 2.0408 10.3101 9.6684 0.0302 2.1433 18.6619 15.0800 26.1243 0.3969 13.3750 43.4424 38.2224 61.5904 12.1982 17.5077 0.2285 31.1692 4.4254 12.4275 53.9151 40.6344 46.6949 18.3911 136.3595 113.8456 12.0880 22.8771 12.4034 9.6708 28.1852 39.9973 8.4723 76.1551 160.8550 11.3475 15.9770 3.0224 5.9636 8.1211 8.5970 21.7498 78.2105 6.9601 10.0190 14.4191 17.1594 8.2715 6.1425 13.3632 32.6772 8.4637 6.7566 8.4112 12.2925 8.4916 27.4491 3.2205 17.1229 14.9839 3.1157 29.9066 10.0491 3.1946 20.9250 8.0223 135.5225 0.9410 8.4599 2.0516 248.3182 65.8515 49.5871 159.7001 11.7830 73.8294 53.4331 37.6290 29.5268 20.4172 17.4193 47.5353 33.2029 15.8371 8.5583 77.0959 30.7650 40.0196 45.8045 66.4158 20.4042 29.4754 1.6864 4.1832 18.4052 37.4644 18.2336 39.0717 37.2500 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.09 0.14 -0.06 -0.08 -0.08 0.04 0.04 0.06 0.00 0.00 -0.06 -0.01 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 -0.01 0.00 -0.04 0.00 -0.01 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.01 -0.02 0.01 0.02 -0.05 -0.01 0.00 -0.05 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 0.00 0.05 -0.01 0.00 -0.05 0.03 0.04 0.06 -0.04 -0.07 -0.08 0.02 0.02 0.05 0.00 -0.01 0.09 0.02 0.01 0.10 0.01 0.00 0.12 0.08 0.15 0.22 -0.10 -0.16 -0.18 -0.01 -0.02 -0.05 0.00 -0.01 -0.04 0.01 -0.02 -0.04 -0.01 0.00 -0.04 -0.01 -0.01 -0.03 0.01 0.00 -0.07 0.01 -0.02 -0.06 0.00 -0.02 -0.07 0.01 0.01 -0.09 0.01 0.01 -0.06 0.01 0.04 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